Application of organic catalysis and ring-opening polymerization towards AI-assisted materials discovery

Abstract

The discovery, development and deployment of new materials provides business opportunities as well as drives advances in high value applications ranging from microelectronics to medicine. As progress in computational chemistry and AI systems continue, there influence on materials discovery including the creation of new polymer-forming reactions and catalysts discovery will become more pervasive. We have developed a broad class of highly active organic catalysts that span many orders of magnitude over a large palette of monomers amenable towards ring-opening polymerization. Fundamental mechanistic and theoretical investigations together with AI-assisted insights have created new pathways to well-defined macromolecular architectures. To overcome the time to market challenge, the merging of automated synthesis, high-throughput characterization, and predictive AI into a single pipeline offers the opportunity to dramatically accelerate materials development at a fraction of the traditional.